MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02245988

Type: Neutral
Formula: C₁₉H₂₆O₄

SMILES:

O1C2(OC(C(OCc3ccccc3)C(OC)C(C2)C=C)C1C)C

InChI:

InChI=1/C19H26O4/c1-5-15-11-19(3)22-13(2)16(23-19)18(17(15)20-4)21-12-14-9-7-6-8-10-14/h5-10,13,15-18H,1,11-12H2,2-4H3/t13-,15-,16+,17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.53 kcal/mol

Physical Properties
Molecular Weight: 318.413 g/mol	logS: -3.70499	SlogP: 3.5792	Reactive groups: 0

Topological Properties
Globularity: 0.274869	Sterimol/B1: 2.0817	Sterimol/B2: 3.99166	Sterimol/B3: 4.74382
Sterimol/B4: 9.72396	Sterimol/L: 13.9022

Surface and Volume Properties
Accessible surface: 544.674	Positive charged surface: 374.936	Negative charged surface: 169.738	Volume: 322.75
Hydrophobic surface: 444.457	Hydrophilic surface: 100.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.